GENERAL INFO

Title: MIN155
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34959
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization Minimum
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.661691533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2996 -2.4224 0.5650 2.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0141 -57.7486 -55.2863 -0.1039 0.4354 1.2995

JOB |

Energies

Energy Value Units
SCF Done: -363.661691533 Eh
Zero-point correction 0.126536 Eh
Thermal correction to Energy 0.134211 Eh
Thermal correction to Enthalpy 0.135154 Eh
Thermal correction to Gibbs Free Energy 0.094181 Eh
Sum of electronic and zero-point Energies -363.535155 Eh
Sum of electronic and thermal Energies -363.527481 Eh
Sum of electronic and thermal Enthalpies -363.526537 Eh
Sum of electronic and thermal Free Energies -363.567511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2996 -2.4224 0.5650 2.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0141 -57.7486 -55.2863 -0.1039 0.4354 1.2995

JOB |

Energies

Energy Value Units
SCF Done: -361.483714748 Eh

alpha-alpha T2 = 0.6543740919e-01 E2 = -0.1818978362e+00
alpha-beta T2 = 0.3675253914e+00 E2 = -0.1101558354e+01
beta-beta T2 = 0.6543740919e-01 E2 = -0.1818978362e+00
ANorm 0.1224091586e+01
E2 -0.1465354027e+01
EUMP2 -0.36294906877446e+03
Energy Value Units
HF -361.4837147 Eh
MP2 -362.9490688 Eh
MP3 -362.979391 Eh
MP4D -363.0149049 Eh
MP4DQ -362.9683301 Eh
MP4SDQ -362.982769 Eh
CCSD -362.9808468 Eh
CCSD(T) -363.0622867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3502 -2.6201 0.5561 2.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9205 -58.6879 -55.8883 -0.0990 0.4788 1.3600

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